Project name: Titan

Status: done

Started: 2025-02-24 07:50:41
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Chain sequence(s) A: ATFEIVNRCSYTVWAAASKGNAALDAGGRQLNSGESWTINVEPGTNGGKIWARTDCYFDDSGSGICKTGDCGGLLRCKRFGRPPTTLAEFSLNQYGKDYIDISNIKGFNVPMDFSPTTRGCRGVRCAADIVGQCPAKLKAPGGGCNDACTVFQTSEYCCTTGKCGPTEYSRFFKRLCPDAFSYVLDKPTTVTCPGSSNYRVTFCPTA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:14)
Show buried residues

Minimal score value
-3.3626
Maximal score value
2.1927
Average score
-0.7865
Total score value
-162.8019

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 A A -1.2265
2 T A -1.3135
3 F A 0.0000
4 E A -1.6213
5 I A 0.0000
6 V A -1.2295
7 N A 0.0000
8 R A -2.2167
9 C A 0.0000
10 S A -0.5571
11 Y A -0.2058
12 T A -0.9083
13 V A 0.0000
14 W A -1.0729
15 A A 0.0000
16 A A 0.0000
17 A A 0.0000
18 S A 0.0000
19 K A -1.8328
20 G A -1.9041
21 N A -2.5681
22 A A -2.0028
23 A A -2.2088
24 L A 0.0000
25 D A -2.5938
26 A A -1.8541
27 G A 0.0000
28 G A 0.0000
29 R A -2.4103
30 Q A -1.8452
31 L A 0.0000
32 N A -1.7359
33 S A -1.5538
34 G A -1.7451
35 E A -1.8681
36 S A -1.6420
37 W A 0.0000
38 T A -1.2390
39 I A 0.0000
40 N A -2.2450
41 V A 0.0000
42 E A -2.4454
43 P A -1.8578
44 G A -1.6101
45 T A 0.0000
46 N A -1.9376
47 G A -1.1095
48 G A 0.0000
49 K A -0.8460
50 I A 0.0000
51 W A 0.0000
52 A A 0.0000
53 R A 0.0000
54 T A -1.0125
55 D A -1.6620
56 C A 0.0615
57 Y A 1.2042
58 F A 0.2800
59 D A -1.6723
60 D A -2.5483
61 S A -1.4913
62 G A -1.0078
63 S A -0.4996
64 G A 0.7740
65 I A 1.5246
66 C A 0.0000
67 K A -2.0118
68 T A 0.0000
69 G A 0.0000
70 D A -1.0502
71 C A 0.0000
72 G A -1.0887
73 G A 0.5017
74 L A -0.5390
75 L A -0.9207
76 R A -2.8548
77 C A 0.0000
78 K A -3.2804
79 R A -3.3626
80 F A -1.6331
81 G A -1.6274
82 R A -2.4682
83 P A -1.2458
84 P A 0.0000
85 T A 0.0000
86 T A 0.0000
87 L A 0.0000
88 A A 0.0000
89 E A -0.7683
90 F A 0.0000
91 S A -1.1267
92 L A 0.0000
93 N A -1.5736
94 Q A -0.6894
95 Y A 0.4869
96 G A -0.6208
97 K A -1.1883
98 D A 0.0000
99 Y A -0.2466
100 I A 0.0000
101 D A 0.0000
102 I A 0.0000
103 S A 0.0000
104 N A 0.0000
105 I A 0.5864
106 K A -0.9723
107 G A 0.0000
108 F A 0.0000
109 N A 0.0000
110 V A 0.0000
111 P A -0.6902
112 M A 0.0000
113 D A 0.0000
114 F A 0.0000
115 S A -1.5344
116 P A -1.5334
117 T A -1.3431
118 T A -1.3549
119 R A -2.4404
120 G A -1.7805
121 C A -1.6151
122 R A -2.2858
123 G A -1.8401
124 V A 0.0000
125 R A -2.2693
126 C A 0.0000
127 A A -0.8288
128 A A -1.2686
129 D A -1.9263
130 I A 0.0000
131 V A -0.6662
132 G A -1.4585
133 Q A -1.7465
134 C A 0.0000
135 P A -1.2000
136 A A -1.4979
137 K A -1.9862
138 L A 0.0000
139 K A -2.2782
140 A A -1.3040
141 P A -1.0832
142 G A -1.5277
143 G A -1.1815
144 G A 0.0000
145 C A 0.0000
146 N A 0.0000
147 D A 0.0000
148 A A 0.0000
149 C A -0.1235
150 T A -0.0726
151 V A 0.3578
152 F A 0.0901
153 Q A -0.8386
154 T A -0.8037
155 S A -1.3747
156 E A -2.2259
157 Y A -0.3752
158 C A 0.1344
159 C A -0.3073
160 T A -0.5907
161 T A -0.9924
162 G A -1.6696
163 K A -2.3110
164 C A 0.0000
165 G A -0.3893
166 P A -1.0218
167 T A -1.6930
168 E A -2.4341
169 Y A 0.0000
170 S A 0.0000
171 R A -2.9646
172 F A -1.8502
173 F A 0.0000
174 K A -2.1369
175 R A -2.4751
176 L A -1.5411
177 C A 0.0000
178 P A -1.8766
179 D A -2.2929
180 A A 0.0000
181 F A -0.0148
182 S A 0.0000
183 Y A 0.9422
184 V A 2.1927
185 L A 1.8961
186 D A 0.0526
187 K A -1.4090
188 P A -0.8617
189 T A -0.9728
190 T A -0.4782
191 V A 0.0000
192 T A -0.5062
193 C A 0.0000
194 P A -1.1507
195 G A -1.0741
196 S A -1.1001
197 S A 0.0000
198 N A -1.3725
199 Y A 0.0000
200 R A -1.4838
201 V A 0.0000
202 T A 0.0000
203 F A 0.0000
204 C A -0.4918
205 P A -0.7064
206 T A -0.3348
207 A A -0.3592
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Laboratory of Theory of Biopolymers 2018